2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one

C27H29N3O2 — CID 69493316

IUPAC2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one
SMILESO=C1c2ccccc2C(OCCC2CNCCN2)(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H29N3O2/c31-26-24-13-7-8-14-25(24)27(22-11-5-2-6-12-22,30(26)20-21-9-3-1-4-10-21)32-18-15-23-19-28-16-17-29-23/h1-14,23,28-29H,15-20H2
InChIKeyFRLOULFRIXIRNJ-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.51
Rot. Bonds7

About 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one

2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one (PubChem CID 69493316) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one.

Molecular Properties

Compound Name2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one
PubChem CID69493316
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC Name2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one
SMILESO=C1c2ccccc2C(OCCC2CNCCN2)(c2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C27H29N3O2/c31-26-24-13-7-8-14-25(24)27(22-11-5-2-6-12-22,30(26)20-21-9-3-1-4-10-21)32-18-15-23-19-28-16-17-29-23/h1-14,23,28-29H,15-20H2
InChIKeyFRLOULFRIXIRNJ-UHFFFAOYSA-N
XLogP3.51
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one?
The IUPAC name of 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one (CID 69493316) is 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one.
What is the SMILES notation for 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one?
The canonical SMILES for 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one is O=C1c2ccccc2C(OCCC2CNCCN2)(c2ccccc2)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one?
The InChIKey is FRLOULFRIXIRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c31-26-24-13-7-8-14-25(24)27(22-11-5-2-6-12-22,30(26)20-21-9-3-1-4-10-21)32-18-15-23-19-28-16-17-29-23/h1-14,23,28-29H,15-20H2.
What are the key properties of 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one?
2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one has a molecular weight of 427.55 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-phenyl-3-(2-piperazin-2-ylethoxy)isoindol-1-one is sourced from PubChem (CID 69493316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).